8.1 application range of GEMC + TI versus ITIC methods in terms of reduced temperatures. In the revised version the computational load of ITIC is compared to GEMC or with GEMC + TI, which is fine. However the question raised by this referee in pint 8.1 was rather about the application range : is ITIC able to predict VLE down to Tr=0.3, as required for applications ? This point should be addressed in the conclusion. Answer is acceptable, but can be improved.
Rich's comment:
To finally put this whole Tr=0.3 thing to bed, can we just apply ITIC to a compound where the triple point is around 0.3? For example, ethane has a reduced triple point temperature of 0.296. Of course, we might run into the challenge that the triple point for the force field is considerably higher than the triple point for the real compound, such that we are in the solid phase at these low temperatures.
Is there a simpler way to prove that we can use ITIC at 0.3? For example, by using the REFPROP data instead of simulations. Unfortunately, the example compound for REFPROP (n-dodecane) has a reduced triple point temperature of 0.4, so it is not a satisfactory candidate. But would it be sufficient to analyze ethane using REFPROP data? I think that simulating TraPPE-C2 near the triple point (90 K) would satisfy the reviewer. We would then need include this in Figures 10 and 11 and also point it out in the results discussion.
8.1 application range of GEMC + TI versus ITIC methods in terms of reduced temperatures. In the revised version the computational load of ITIC is compared to GEMC or with GEMC + TI, which is fine. However the question raised by this referee in pint 8.1 was rather about the application range : is ITIC able to predict VLE down to Tr=0.3, as required for applications ? This point should be addressed in the conclusion. Answer is acceptable, but can be improved.
Rich's comment: